EspalomaCharge: Machine Learning-Enabled Ultrafast Partial Charge Assignment von Wang, Yuanqing, Pulido, Iván, Takaba, Kenichiro, Kaminow, Benjamin, Scheen, Jenke, Wang, Lily, Chodera, John D.

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Identifying and Overcoming the Sampling Challenges in Relative Binding Free Energy Calculations of a Model Protein:Protein Complex von Zhang, Ivy, Rufa, Dominic A., Pulido, Iván, Henry, Michael M., Rosen, Laura E., Hauser, Kevin, Singh, Sukrit, Chodera, John D.

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Correction to Identifying and Overcoming the Sampling Challenges in Relative Binding Free Energy Calculations of a Model Protein:Protein Complex von Zhang, Ivy, Rufa, Dominic A., Pulido, Iván, Henry, Michael M., Rosen, Laura E., Hauser, Kevin, Singh, Sukrit, Chodera, John D.

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End-to-end differentiable construction of molecular mechanics force fields von Wang, Yuanqing, Fass, Josh, Kaminow, Benjamin, Herr, John E, Rufa, Dominic, Zhang, Ivy, Pulido, Iván, Henry, Mike, Bruce Macdonald, Hannah E, Takaba, Kenichiro, Chodera, John D

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Machine-learned molecular mechanics force fields from large-scale quantum chemical data von Takaba, Kenichiro, Friedman, Anika J, Cavender, Chapin E, Behara, Pavan Kumar, Pulido, Iván, Henry, Michael M, MacDermott-Opeskin, Hugo, Iacovella, Christopher R, Nagle, Arnav M, Payne, Alexander Matthew, Shirts, Michael R, Mobley, David L, Chodera, John D, Wang, Yuanqing

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Comparative Bioaccesibility Study of Cereal-Based Nutraceutical Ingredients Using INFOGEST Static, Semi-Dynamic and Dynamic In Vitro Gastrointestinal Digestion von Jiménez-Pulido, Iván Jesús, Martín-Diana, Ana Belén, Luis, Daniel de, Rico, Daniel

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Combined Strategy Using High Hydrostatic Pressure, Temperature and Enzymatic Hydrolysis for Development of Fibre-Rich Ingredients from Oat and Wheat By-Products von Jiménez-Pulido, Iván Jesús, Rico, Daniel, De Luis, Daniel, Martín-Diana, Ana Belén

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Distribution and Effects of Estrogen Receptors in Prostate Cancer: Associated Molecular Mechanisms von Ramírez-de-Arellano, Adrián, Pereira-Suárez, Ana Laura, Rico-Fuentes, Cecilia, López-Pulido, Edgar Iván, Villegas-Pineda, Julio César, Sierra-Diaz, Erick

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Boosting Synergistic Antioxidant and Anti-Inflammatory Properties Blending Cereal-Based Nutraceuticals Produced Using Sprouting and Hydrolysis Tools von Jiménez-Pulido, Iván Jesús, Martín-Diana, Ana Belén, Tomé-Sánchez, Irene, de Luis, Daniel, Martínez-Villaluenga, Cristina, Rico, Daniel

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Sprouting and Hydrolysis as Biotechnological Tools for Development of Nutraceutical Ingredients from Oat Grain and Hull von Jiménez-Pulido, Iván Jesús, Rico, Daniel, Martinez-Villaluenga, Cristina, Pérez-Jiménez, Jara, Luis, Daniel De, Martín-Diana, Ana Belén

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Positive correlation between the nuclear expression of GPER and pGLI3 in prostate cancer tissues from patients with different Gleason scores von Rico-Fuentes, Cecilia, López-Pulido, Edgar Iván, Pérez-Guerrero, Edsaúl Emilio, Godínez-Rubí, Marisol, Villegas-Pineda, Julio César, Villanueva-Pérez, Martha Arisbeth, Sierra-Díaz, Erick, Zepeda-Nuño, José Sergio, Pereira-Suárez, Ana Laura, Ramírez-de-Arellano, Adrián

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Alteration of cytokines in saliva of children with caries and obesity von Ramírez-De los Santos, Saúl, López-Pulido, Edgar Iván, Medrano-González, Isabel del Carmen, Becerra-Ruiz, Julieta Saraí, Alonso-Sanchez, Carmen Celina, Vázquez-Jiménez, Sonia Isela, Guerrero-Velázquez, Celia, Guzmán-Flores, Juan Manuel

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Bioprocessed Wheat Ingredients: Characterization, Bioaccessibility of Phenolic Compounds, and Bioactivity During in vitro Digestion von Tome-Sanchez, Irene, Martin-Diana, Ana Belen, Penas, Elena, Frias, Juana, Rico, Daniel, Jimenez-Pulido, Ivan, Martinez-Villaluenga, Cristina

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Antioxidant, Immunostimulatory, and Anticancer Properties of Hydrolyzed Wheat Bran Mediated through Macrophages Stimulation von Tomé-Sánchez, Irene, Martínez-Villaluenga, Cristina, Martín-Diana, Ana Belén, Rico, Daniel, Jiménez-Pulido, Iván, Frias, Juana, Dia, Vermont P

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Access to health services for men who have sex with men and transgender women in Beira, Mozambique: A qualitative study von Gamariel, Farisai, Isaakidis, Petros, Pulido Tarquino, Ivan Alejandro, Beirao, Jose Carlos, O'Connell, Lucy, Mulieca, Nordino, Gatoma, Heitor Pedro, Japissane Cumbe, Vasco Francisco, Venables, Emilie

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"I take my pills every day, but then it goes up, goes down. I don't know what's going on": Perceptions of HIV virological failure in a rural context in Mozambique. A qualitative re... von Pulido Tarquino, Ivan Alejandro, Venables, Emilie, de Amaral Fidelis, Jose Manuel, Giuliani, Ruggero, Decroo, Tom

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Impact of Protein Content on the Antioxidants, Anti-Inflammatory Properties and Glycemic Index of Wheat and Wheat Bran von Jimenez-Pulido, Ivan Jesus, Daniel, Rico, Perez, Jara, Martínez-Villaluenga, Cristina, De Luis, Daniel, Martín Diana, Ana Belén

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Tumour necrosis factor-alpha polymorphism -308 G/a and its protein in subjects with gingivitis von Becerra-Ruiz, Julieta Sarai, Ramírez-De los Santos, Saúl, Alonso-Sánchez, Carmen Celina, Martínez-Esquivias, Fernando, Martínez-Pérez, Luz Andrea, Padilla-González, Ana Carolina, Rivera-Santana, Gregorio Alejandro, Guerrero- Velázquez, Celia, López-Pulido, Edgar Iván, Guzmán-Flores, Juan Manuel

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Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors von Boby, Melissa L, Fearon, Daren, Ferla, Matteo, Filep, Mihajlo, Koekemoer, Lizbé, Robinson, Matthew C, Chodera, John D, Lee, Alpha A, London, Nir, von Delft, Annette, von Delft, Frank, Achdout, Hagit, Aimon, Anthony, Alonzi, Dominic S, Arbon, Robert, Aschenbrenner, Jasmin C, Balcomb, Blake H, Bar-David, Elad, Barr, Haim, Ben-Shmuel, Amir, Bennett, James, Bilenko, Vitaliy A, Borden, Bruce, Boulet, Pascale, Bowman, Gregory R, Brewitz, Lennart, Brun, Juliane, Bvnbs, Sarma, Calmiano, Mark, Carbery, Anna, Carney, Daniel W, Cattermole, Emma, Chang, Edcon, Chernyshenko, Eugene, Clyde, Austin, Coffland, Joseph E, Cohen, Galit, Cole, Jason C, Contini, Alessandro, Cox, Lisa, Croll, Tristan Ian, Cvitkovic, Milan, De Jonghe, Steven, Dias, Alex, Donckers, Kim, Dotson, David L, Douangamath, Alice, Duberstein, Shirly, Dudgeon, Tim, Dunnett, Louise E, Eastman, Peter, Erez, Noam, Eyermann, Charles J, Fairhead, Michael, Fate, Gwen, Fedorov, Oleg, Fernandes, Rafaela S, Ferrins, Lori, Foster, Richard, Foster, Holly, Fraisse, Laurent, Gabizon, Ronen, García-Sastre, Adolfo, Gawriljuk, Victor O, Gehrtz, Paul, Gileadi, Carina, Giroud, Charline, Glass, William G, Glen, Robert C, Glinert, Itai, Godoy, Andre S, Gorichko, Marian, Gorrie-Stone, Tyler, Griffen, Ed J, Haneef, Amna, Hassell Hart, Storm, Heer, Jag, Henry, Michael, Hill, Michelle, Horrell, Sam, Huang, Qiu Yu Judy, Huliak, Victor D, Hurley, Matthew F D, Israely, Tomer, Jajack, Andrew, Jansen, Jitske, Jnoff, Eric, Jochmans, Dirk, John, Tobias, Kaminow, Benjamin, Kang, Lulu, Kantsadi, Anastassia L, Kenny, Peter W, Kiappes, J L, Kinakh, Serhii O, Kovar, Boris, Krojer, Tobias, La, Van Ngoc Thuy, Laghnimi-Hahn, Sophie, Lefker, Bruce A

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Relation of serum IL-32 levels and gene polymorphism rs45499297 with obesity in Mexican patients: a laboratory and in silico analysis von Martínez Pérez, Luz Andrea, Becerra-Ruiz, Julieta Sarai, García-Aviña, Juana Esther, González-Sánchez, Grecia Denisse, Martínez-Esquivias, Fernando, Vázquez-Jiménez, Sonia Isela, Ramírez-De Los Santos, Saúl, López-Pulido, Edgar Iván, Guzmán-Flores, Juan Manuel

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